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要推进太阳能电池技术的进步，就需要为染料敏化太阳能电池设计具有高转换效率的新型有机染料敏化剂，以避免硅基太阳能电池的诸多缺点。基于计算模拟（包括定量构-性关系分析和量子化学分析）方法，来自西班牙杰克逊州立大学的Jerzy Leszczynski及其团队对11个化学分子家族中的数百种有机染料作了计算，将计算结果与实验数据相比较，确定了能提高太阳能电池效率的最重要的几种分子性质。从而用这些重要的分子性质作为量化指标，设计了一系列有望用于太阳能电池的新染料，从而可避免长时间的实验筛选。这种依据光学和电化学性质的计算模拟，可以使材料选择的范围大幅缩小，并能预测这些分子在染料敏化太阳能电池中的性能。最终，他们采用组合计算技术确定了二十多种有前景的染料，能让实验科学家更快地合成和测试所组装的太阳能电池。该方法还可以用来计算、筛选更多其他化学家族中的分子用作太阳能电池染料。该文近期发表于npj Computational Materials 3:22, 2017; doi:10.1038/s41524-017-0025-z，标题与摘要如下，论文PDF文末点击阅读原文可以获取。
In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future
Supratik Kar, Juganta K. Roy & Jerzy Leszczynski
Advances in solar cell technologyrequire designing of new organic dye sensitizers for dye-sensitized solar cells with high power conversion efficiency to circumvent the disadvantages of silicon-based solar cells. In silico studies including quantitative structure-property relationship analysis combined with quantum chemical analysis were employed to understand the primary electron transfer mechanism and photo-physical properties of 273 arylamine organic dyes from 11 diverse chemical families explicit to iodine electrolyte. The direct quantitative structure-property relationship models enable identification of the essential electronic and structural attributes necessary for quantifying the molecular prerequisites of 11 classes of arylamine organic dyes, responsible for high power conversion efficiency of dye-sensitized solar cells. Tetrahydroquinoline, N,N′-dialkylaniline and indoline have been least explored classes under arylamine organic dyes for dye-sensitized solar cells. Therefore, the identified properties from the corresponding quantitative structure-property relationship models of the mentioned classes were employed in designing of “lead dyes”. Followed by, a series of electrochemical and photo-physical parameters were computed for designed dyes to check the required variables for electron flow of dye-sensitized solar cells. The combined computational techniques yielded seven promising lead dyes each for all three chemical classes considered. Significant (130, 183, and 46%) increment in predicted %power conversion efficiency was observed comparing witht he existing dye with highest experimental %power conversion efficiency value for tetrahydroquinoline, N,N′-dialkylaniline and indoline, respectively maintaining required electrochemical parameters.
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